REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ih6_1_D DATA FIRST_RESID 255 DATA SEQUENCE SNAYTVEPVX XXXXXXXXXX XXXTPLVAAX YHLPAAGSPD FVGLDLAATI DATA SEQUENCE LADTPSSRLY HALVPTKLAS GVFGFTXDQL DPGLAXFGAQ LQPGXDQDKA DATA SEQUENCE LQTLTATLES LSSKPFSQEE LERARSKWLT AWQQTYADPE KVGVALSEAI DATA SEQUENCE ASGDWRLFFL QRDRVREAKL DDVQRAAVAY LVRSNRTEGR YIPTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 255 S HA 0.000 nan 4.470 nan 0.000 0.327 255 S C 0.000 174.648 174.600 0.080 0.000 1.055 255 S CA 0.000 58.244 58.200 0.073 0.000 1.107 255 S CB 0.000 63.255 63.200 0.091 0.000 0.593 256 N N 0.282 119.007 118.700 0.042 0.000 2.310 256 N HA 0.768 5.509 4.740 0.001 0.000 0.292 256 N C -1.388 174.051 175.510 -0.118 0.000 1.049 256 N CA -0.374 52.701 53.050 0.041 0.000 0.849 256 N CB 2.149 40.765 38.487 0.214 0.000 1.532 256 N HN 1.161 nan 8.380 nan 0.000 0.479 257 A N 1.925 124.507 122.820 -0.398 0.000 2.488 257 A HA 0.642 4.962 4.320 0.001 0.000 0.295 257 A C -2.126 175.355 177.584 -0.173 0.000 1.045 257 A CA -0.525 51.391 52.037 -0.202 0.000 0.703 257 A CB 1.329 20.228 19.000 -0.168 0.000 1.271 257 A HN 0.690 nan 8.150 nan 0.000 0.400 258 Y N 1.357 121.640 120.300 -0.029 0.000 2.287 258 Y HA 0.474 5.024 4.550 0.001 0.000 0.321 258 Y C -0.710 175.266 175.900 0.126 0.000 1.173 258 Y CA -0.097 58.069 58.100 0.109 0.000 1.124 258 Y CB 1.998 40.551 38.460 0.155 0.000 1.201 258 Y HN 0.669 nan 8.280 nan 0.000 0.421 259 T N 5.549 120.334 114.554 0.384 0.000 2.881 259 T HA 0.560 4.910 4.350 0.001 0.000 0.291 259 T C -0.791 174.158 174.700 0.415 0.000 0.990 259 T CA -0.671 61.625 62.100 0.327 0.000 0.976 259 T CB 1.098 70.103 68.868 0.227 0.000 0.970 259 T HN 0.500 nan 8.240 nan 0.000 0.438 260 V N 0.435 120.576 119.914 0.379 0.000 2.919 260 V HA 0.665 4.785 4.120 0.001 0.000 0.316 260 V C 0.075 176.374 176.094 0.341 0.000 1.077 260 V CA -1.255 61.251 62.300 0.343 0.000 0.977 260 V CB 1.775 33.766 31.823 0.281 0.000 1.039 260 V HN 0.881 nan 8.190 nan 0.000 0.441 261 E N 3.629 123.989 120.200 0.267 0.000 2.415 261 E HA 0.163 4.514 4.350 0.001 0.000 0.263 261 E C -1.395 175.305 176.600 0.166 0.000 0.995 261 E CA -1.195 55.350 56.400 0.241 0.000 0.915 261 E CB 1.195 30.966 29.700 0.118 0.000 0.951 261 E HN 0.686 nan 8.360 nan 0.000 0.449 262 P HA -0.162 nan 4.420 nan 0.000 0.218 262 P C 0.449 177.793 177.300 0.073 0.000 1.146 262 P CA 1.279 64.434 63.100 0.093 0.000 0.813 262 P CB -0.657 31.089 31.700 0.077 0.000 0.778 279 P HA 0.630 nan 4.420 nan 0.000 0.272 279 P C -0.689 176.701 177.300 0.150 0.000 1.223 279 P CA -0.364 62.743 63.100 0.011 0.000 0.784 279 P CB 1.002 32.685 31.700 -0.028 0.000 0.923 280 L N 1.152 122.496 121.223 0.202 0.000 2.466 280 L HA 0.569 4.910 4.340 0.001 0.000 0.258 280 L C -0.017 176.972 176.870 0.198 0.000 0.973 280 L CA -0.990 54.002 54.840 0.254 0.000 0.826 280 L CB 2.221 44.506 42.059 0.376 0.000 1.372 280 L HN 0.221 nan 8.230 nan 0.000 0.409 281 V N -0.793 119.210 119.914 0.150 0.000 3.046 281 V HA 1.089 5.210 4.120 0.001 0.000 0.316 281 V C -0.595 175.564 176.094 0.107 0.000 1.104 281 V CA -0.529 61.837 62.300 0.111 0.000 1.006 281 V CB 1.817 33.672 31.823 0.054 0.000 1.058 281 V HN 1.011 nan 8.190 nan 0.000 0.440 282 A N 1.211 124.096 122.820 0.108 0.000 2.589 282 A HA 1.044 5.365 4.320 0.001 0.000 0.296 282 A C -0.444 177.210 177.584 0.118 0.000 1.062 282 A CA -0.146 51.969 52.037 0.129 0.000 0.686 282 A CB 1.433 20.567 19.000 0.224 0.000 1.282 282 A HN 2.497 nan 8.150 nan 0.000 0.404 286 H N 3.275 122.507 119.070 0.271 0.000 2.815 286 H HA 0.320 4.877 4.556 0.001 0.000 0.350 286 H C -0.432 175.037 175.328 0.236 0.000 1.080 286 H CA -0.288 55.893 56.048 0.222 0.000 1.433 286 H CB 1.002 30.880 29.762 0.193 0.000 1.432 286 H HN 0.326 nan 8.280 nan 0.000 0.592 287 L N 4.777 126.145 121.223 0.243 0.000 2.357 287 L HA 0.270 4.610 4.340 0.001 0.000 0.273 287 L C -1.676 175.248 176.870 0.090 0.000 1.080 287 L CA -2.083 52.809 54.840 0.088 0.000 0.803 287 L CB 0.997 43.126 42.059 0.116 0.000 1.174 287 L HN 0.491 nan 8.230 nan 0.000 0.443 288 P HA 0.094 nan 4.420 nan 0.000 0.273 288 P C -0.730 176.676 177.300 0.176 0.000 1.250 288 P CA -0.487 62.630 63.100 0.028 0.000 0.793 288 P CB 0.566 32.157 31.700 -0.181 0.000 1.011 289 A N 0.920 123.813 122.820 0.121 0.000 2.520 289 A HA 0.319 4.639 4.320 0.001 0.000 0.235 289 A C 1.774 179.310 177.584 -0.081 0.000 1.065 289 A CA 0.376 52.434 52.037 0.036 0.000 0.764 289 A CB -0.588 18.420 19.000 0.014 0.000 1.002 289 A HN 0.611 nan 8.150 nan 0.000 0.502 290 A N 2.041 124.620 122.820 -0.401 0.000 1.986 290 A HA 0.018 4.338 4.320 0.001 0.000 0.220 290 A C 2.025 179.348 177.584 -0.436 0.000 1.171 290 A CA 2.189 53.635 52.037 -0.985 0.000 0.640 290 A CB -0.960 17.533 19.000 -0.845 0.000 0.811 290 A HN 1.536 nan 8.150 nan 0.000 0.451 291 G N -0.802 107.875 108.800 -0.206 0.000 2.920 291 G HA2 0.235 4.195 3.960 0.001 0.000 0.208 291 G HA3 0.235 4.195 3.960 0.001 0.000 0.208 291 G C 0.754 175.632 174.900 -0.037 0.000 1.159 291 G CA 0.741 45.779 45.100 -0.104 0.000 0.784 291 G HN 0.626 nan 8.290 nan 0.000 0.535 292 S N 1.201 116.901 115.700 0.001 0.000 2.565 292 S HA 0.314 4.785 4.470 0.001 0.000 0.276 292 S C -1.067 173.571 174.600 0.063 0.000 1.326 292 S CA -1.153 57.079 58.200 0.053 0.000 1.045 292 S CB 1.659 64.918 63.200 0.099 0.000 0.918 292 S HN 0.038 nan 8.310 nan 0.000 0.505 293 P HA 0.103 nan 4.420 nan 0.000 0.258 293 P C -0.166 177.166 177.300 0.053 0.000 1.319 293 P CA 0.324 63.445 63.100 0.034 0.000 0.785 293 P CB -0.023 31.685 31.700 0.014 0.000 1.252 294 D N -1.355 119.097 120.400 0.087 0.000 2.366 294 D HA 0.006 4.647 4.640 0.001 0.000 0.205 294 D C 1.434 177.739 176.300 0.009 0.000 1.022 294 D CA 0.174 54.216 54.000 0.071 0.000 0.868 294 D CB -0.430 40.441 40.800 0.118 0.000 0.953 294 D HN 0.210 nan 8.370 nan 0.000 0.514 295 F N 2.136 122.028 119.950 -0.095 0.000 2.206 295 F HA -0.168 4.360 4.527 0.001 0.000 0.298 295 F C 2.117 177.875 175.800 -0.070 0.000 1.090 295 F CA 0.857 58.796 58.000 -0.102 0.000 1.323 295 F CB 0.111 39.074 39.000 -0.062 0.000 1.028 295 F HN -0.151 nan 8.300 nan 0.000 0.492 296 V N -0.952 119.024 119.914 0.102 0.000 2.548 296 V HA 0.063 4.183 4.120 0.001 0.000 0.249 296 V C 2.440 178.416 176.094 -0.195 0.000 1.055 296 V CA 1.617 63.854 62.300 -0.106 0.000 1.065 296 V CB -1.816 29.860 31.823 -0.245 0.000 0.681 296 V HN 0.345 nan 8.190 nan 0.000 0.462 297 G N 0.657 109.380 108.800 -0.127 0.000 2.529 297 G HA2 -0.258 3.703 3.960 0.001 0.000 0.219 297 G HA3 -0.258 3.703 3.960 0.001 0.000 0.219 297 G C 1.613 176.463 174.900 -0.085 0.000 1.177 297 G CA 1.486 46.535 45.100 -0.085 0.000 0.773 297 G HN 0.512 nan 8.290 nan 0.000 0.573 298 L N -0.091 121.052 121.223 -0.134 0.000 2.093 298 L HA -0.059 4.281 4.340 0.001 0.000 0.208 298 L C 2.589 179.378 176.870 -0.136 0.000 1.085 298 L CA 1.089 55.853 54.840 -0.127 0.000 0.755 298 L CB -0.329 41.597 42.059 -0.221 0.000 0.904 298 L HN 0.146 nan 8.230 nan 0.000 0.435 299 D N -0.020 120.246 120.400 -0.222 0.000 2.116 299 D HA -0.202 4.438 4.640 0.001 0.000 0.193 299 D C 2.262 178.565 176.300 0.004 0.000 0.998 299 D CA 1.364 55.312 54.000 -0.087 0.000 0.836 299 D CB -0.031 40.782 40.800 0.021 0.000 0.951 299 D HN 0.212 nan 8.370 nan 0.000 0.449 300 L N -0.120 121.062 121.223 -0.068 0.000 2.068 300 L HA 0.011 4.351 4.340 0.001 0.000 0.204 300 L C 2.541 179.317 176.870 -0.156 0.000 1.076 300 L CA 0.820 55.606 54.840 -0.090 0.000 0.753 300 L CB -0.506 41.453 42.059 -0.168 0.000 0.910 300 L HN -0.036 nan 8.230 nan 0.000 0.439 301 A N 0.669 123.392 122.820 -0.161 0.000 1.896 301 A HA -0.342 3.978 4.320 0.001 0.000 0.220 301 A C 2.520 180.089 177.584 -0.024 0.000 1.206 301 A CA 2.457 54.404 52.037 -0.151 0.000 0.647 301 A CB -0.974 18.096 19.000 0.116 0.000 0.828 301 A HN 0.434 nan 8.150 nan 0.000 0.455 302 A N -1.414 121.457 122.820 0.086 0.000 1.908 302 A HA -0.095 4.225 4.320 0.001 0.000 0.218 302 A C 2.313 179.965 177.584 0.114 0.000 1.181 302 A CA 2.423 54.594 52.037 0.225 0.000 0.627 302 A CB -1.350 17.718 19.000 0.113 0.000 0.818 302 A HN 0.501 nan 8.150 nan 0.000 0.445 303 T N 0.697 115.260 114.554 0.016 0.000 2.652 303 T HA -0.158 4.193 4.350 0.001 0.000 0.267 303 T C 1.810 176.482 174.700 -0.047 0.000 1.039 303 T CA 1.614 63.706 62.100 -0.013 0.000 1.153 303 T CB -0.537 68.325 68.868 -0.011 0.000 0.863 303 T HN 0.454 nan 8.240 nan 0.000 0.428 304 I N 0.988 121.475 120.570 -0.138 0.000 2.113 304 I HA -0.226 3.945 4.170 0.001 0.000 0.242 304 I C 2.341 178.419 176.117 -0.066 0.000 1.064 304 I CA 1.558 62.744 61.300 -0.191 0.000 1.320 304 I CB -0.622 37.063 38.000 -0.526 0.000 1.028 304 I HN 0.198 nan 8.210 nan 0.000 0.406 305 L N 0.141 121.360 121.223 -0.008 0.000 2.191 305 L HA -0.146 4.195 4.340 0.001 0.000 0.212 305 L C 2.265 179.164 176.870 0.048 0.000 1.103 305 L CA 1.357 56.209 54.840 0.019 0.000 0.769 305 L CB -0.417 41.603 42.059 -0.065 0.000 0.908 305 L HN 0.313 nan 8.230 nan 0.000 0.438 306 A N -2.596 120.271 122.820 0.079 0.000 2.340 306 A HA 0.115 4.436 4.320 0.001 0.000 0.213 306 A C 0.121 177.730 177.584 0.042 0.000 1.299 306 A CA -0.220 51.865 52.037 0.080 0.000 0.994 306 A CB 0.290 19.358 19.000 0.112 0.000 1.132 306 A HN 0.202 nan 8.150 nan 0.000 0.519 307 D N 1.018 121.430 120.400 0.021 0.000 2.168 307 D HA 0.494 5.134 4.640 0.001 0.000 0.246 307 D C 0.276 176.575 176.300 -0.002 0.000 1.050 307 D CA 1.465 55.471 54.000 0.011 0.000 0.857 307 D CB 0.971 41.768 40.800 -0.004 0.000 1.169 307 D HN 0.653 nan 8.370 nan 0.000 0.453 308 T N 0.646 115.192 114.554 -0.012 0.000 0.541 308 T HA -0.126 4.225 4.350 0.001 0.000 0.774 308 T C -2.124 172.444 174.700 -0.220 0.000 0.992 308 T CA -0.291 61.758 62.100 -0.086 0.000 4.077 308 T CB -1.404 67.421 68.868 -0.072 0.000 2.303 308 T HN 0.331 nan 8.240 nan 0.000 0.398 309 P HA 0.160 nan 4.420 nan 0.000 0.234 309 P C 1.228 178.431 177.300 -0.162 0.000 1.167 309 P CA 0.958 63.593 63.100 -0.775 0.000 0.763 309 P CB -0.013 31.304 31.700 -0.638 0.000 0.835 310 S N -1.219 114.445 115.700 -0.060 0.000 2.593 310 S HA 0.044 4.514 4.470 0.001 0.000 0.217 310 S C 0.944 175.490 174.600 -0.090 0.000 0.966 310 S CA -0.081 58.110 58.200 -0.016 0.000 0.914 310 S CB -0.520 62.650 63.200 -0.051 0.000 0.776 310 S HN 0.270 nan 8.310 nan 0.000 0.523 311 S N 1.539 117.247 115.700 0.012 0.000 2.585 311 S HA 0.276 4.747 4.470 0.001 0.000 0.273 311 S C 1.270 175.893 174.600 0.038 0.000 1.339 311 S CA -0.679 57.532 58.200 0.019 0.000 1.028 311 S CB 0.744 63.984 63.200 0.066 0.000 0.906 311 S HN 0.083 nan 8.310 nan 0.000 0.528 312 R N 1.390 121.892 120.500 0.002 0.000 2.083 312 R HA 0.007 4.348 4.340 0.001 0.000 0.237 312 R C 2.111 178.444 176.300 0.056 0.000 1.137 312 R CA 1.514 57.618 56.100 0.006 0.000 0.951 312 R CB -1.698 28.604 30.300 0.003 0.000 0.851 312 R HN 0.772 nan 8.270 nan 0.000 0.434 313 L N -0.876 120.372 121.223 0.041 0.000 2.056 313 L HA -0.180 4.160 4.340 0.001 0.000 0.207 313 L C 2.441 179.359 176.870 0.080 0.000 1.078 313 L CA 1.293 56.148 54.840 0.024 0.000 0.749 313 L CB -0.581 41.467 42.059 -0.018 0.000 0.901 313 L HN 0.105 nan 8.230 nan 0.000 0.433 314 Y N 0.217 120.548 120.300 0.051 0.000 2.114 314 Y HA -0.340 4.210 4.550 0.001 0.000 0.284 314 Y C 2.795 178.754 175.900 0.100 0.000 1.143 314 Y CA 1.961 60.106 58.100 0.075 0.000 1.135 314 Y CB -0.168 38.354 38.460 0.103 0.000 0.980 314 Y HN 0.144 nan 8.280 nan 0.000 0.499 315 H N -0.770 118.434 119.070 0.224 0.000 2.319 315 H HA -0.193 4.363 4.556 0.001 0.000 0.297 315 H C 2.182 177.531 175.328 0.035 0.000 1.097 315 H CA 1.798 57.923 56.048 0.128 0.000 1.285 315 H CB -0.534 29.283 29.762 0.092 0.000 1.368 315 H HN 0.461 nan 8.280 nan 0.000 0.495 316 A N -0.612 122.283 122.820 0.124 0.000 2.016 316 A HA 0.048 4.369 4.320 0.001 0.000 0.217 316 A C 2.121 179.692 177.584 -0.022 0.000 1.162 316 A CA 0.960 53.018 52.037 0.036 0.000 0.662 316 A CB -0.095 18.916 19.000 0.017 0.000 0.812 316 A HN 0.354 nan 8.150 nan 0.000 0.450 317 L N -1.674 119.514 121.223 -0.060 0.000 2.537 317 L HA 0.090 4.430 4.340 0.001 0.000 0.224 317 L C 1.934 178.708 176.870 -0.160 0.000 1.065 317 L CA 0.171 54.949 54.840 -0.104 0.000 0.860 317 L CB 0.437 42.429 42.059 -0.111 0.000 1.086 317 L HN 0.180 nan 8.230 nan 0.000 0.482 318 V N -0.383 119.378 119.914 -0.255 0.000 2.627 318 V HA 0.063 4.184 4.120 0.001 0.000 0.239 318 V C -0.711 175.267 176.094 -0.193 0.000 1.077 318 V CA 0.664 62.748 62.300 -0.361 0.000 1.103 318 V CB -1.311 29.944 31.823 -0.947 0.000 0.802 318 V HN 0.205 nan 8.190 nan 0.000 0.482 319 P HA -0.123 nan 4.420 nan 0.000 0.219 319 P C 1.517 178.783 177.300 -0.056 0.000 1.146 319 P CA 1.832 64.894 63.100 -0.064 0.000 0.808 319 P CB -0.351 31.310 31.700 -0.065 0.000 0.779 320 T N -4.055 110.460 114.554 -0.064 0.000 3.148 320 T HA 0.093 4.443 4.350 0.001 0.000 0.253 320 T C 0.724 175.398 174.700 -0.045 0.000 1.134 320 T CA -0.284 61.788 62.100 -0.046 0.000 1.051 320 T CB -0.904 67.939 68.868 -0.042 0.000 0.959 320 T HN 0.089 nan 8.240 nan 0.000 0.525 321 K N 0.518 120.885 120.400 -0.055 0.000 3.077 321 K HA -0.154 4.166 4.320 0.001 0.000 0.264 321 K C 0.427 177.003 176.600 -0.040 0.000 1.008 321 K CA 0.540 56.801 56.287 -0.045 0.000 0.740 321 K CB -2.126 30.357 32.500 -0.027 0.000 1.273 321 K HN 0.465 nan 8.250 nan 0.000 0.477 322 L N -1.036 120.156 121.223 -0.052 0.000 2.513 322 L HA 0.221 4.561 4.340 0.001 0.000 0.222 322 L C 0.826 177.670 176.870 -0.044 0.000 1.096 322 L CA 0.465 55.279 54.840 -0.043 0.000 0.857 322 L CB 0.465 42.498 42.059 -0.043 0.000 1.026 322 L HN 0.370 nan 8.230 nan 0.000 0.469 323 A N -0.939 121.841 122.820 -0.066 0.000 2.594 323 A HA 0.474 4.794 4.320 0.001 0.000 0.295 323 A C 0.464 178.006 177.584 -0.069 0.000 1.071 323 A CA 0.060 52.063 52.037 -0.055 0.000 0.685 323 A CB 1.090 20.046 19.000 -0.072 0.000 1.285 323 A HN 0.023 nan 8.150 nan 0.000 0.405 324 S N 0.082 115.774 115.700 -0.014 0.000 2.501 324 S HA 0.487 4.958 4.470 0.001 0.000 0.220 324 S C 0.843 175.455 174.600 0.021 0.000 0.997 324 S CA 0.681 58.884 58.200 0.004 0.000 0.919 324 S CB 0.033 63.267 63.200 0.056 0.000 0.778 324 S HN 2.194 nan 8.310 nan 0.000 0.523 325 G N 0.398 109.216 108.800 0.031 0.000 2.601 325 G HA2 0.536 4.496 3.960 0.001 0.000 0.291 325 G HA3 0.536 4.496 3.960 0.001 0.000 0.291 325 G C -1.323 173.586 174.900 0.015 0.000 1.456 325 G CA -0.203 44.952 45.100 0.092 0.000 0.804 325 G HN 0.920 nan 8.290 nan 0.000 0.499 326 V N -1.535 118.375 119.914 -0.008 0.000 3.040 326 V HA 0.986 5.106 4.120 0.001 0.000 0.312 326 V C -0.701 175.260 176.094 -0.222 0.000 1.115 326 V CA -1.278 60.928 62.300 -0.157 0.000 0.998 326 V CB 1.365 33.127 31.823 -0.102 0.000 1.042 326 V HN 1.516 nan 8.190 nan 0.000 0.433 327 F N -0.661 119.092 119.950 -0.328 0.000 2.685 327 F HA 1.068 5.595 4.527 0.001 0.000 0.315 327 F C -0.118 175.528 175.800 -0.258 0.000 1.126 327 F CA -0.530 57.196 58.000 -0.457 0.000 0.950 327 F CB 1.702 40.265 39.000 -0.728 0.000 1.360 327 F HN 1.059 nan 8.300 nan 0.000 0.469 328 G N 0.914 109.534 108.800 -0.299 0.000 2.750 328 G HA2 0.598 4.558 3.960 0.001 0.000 0.298 328 G HA3 0.598 4.558 3.960 0.001 0.000 0.298 328 G C -2.401 172.066 174.900 -0.721 0.000 1.412 328 G CA -0.800 44.045 45.100 -0.425 0.000 1.078 328 G HN 0.597 nan 8.290 nan 0.000 0.573 329 F N 0.833 120.649 119.950 -0.224 0.000 2.578 329 F HA 0.695 5.222 4.527 0.001 0.000 0.311 329 F C 0.789 176.484 175.800 -0.175 0.000 1.094 329 F CA -0.780 57.150 58.000 -0.117 0.000 0.923 329 F CB 2.678 41.658 39.000 -0.033 0.000 1.230 329 F HN 0.630 nan 8.300 nan 0.000 0.450 333 Q N 0.698 120.535 119.800 0.062 0.000 2.425 333 Q HA 0.319 4.659 4.340 0.001 0.000 0.204 333 Q C 0.682 176.691 176.000 0.014 0.000 0.933 333 Q CA 0.304 56.124 55.803 0.029 0.000 0.939 333 Q CB 1.123 29.870 28.738 0.014 0.000 1.044 333 Q HN 0.450 nan 8.270 nan 0.000 0.513 334 L N 0.853 122.086 121.223 0.016 0.000 2.379 334 L HA 0.301 4.642 4.340 0.001 0.000 0.269 334 L C -0.117 176.750 176.870 -0.005 0.000 1.084 334 L CA -0.578 54.261 54.840 -0.000 0.000 0.802 334 L CB 0.802 42.858 42.059 -0.005 0.000 1.175 334 L HN -0.143 nan 8.230 nan 0.000 0.448 335 D N 2.251 122.641 120.400 -0.018 0.000 2.421 335 D HA 0.393 5.034 4.640 0.001 0.000 0.254 335 D C -2.261 174.009 176.300 -0.050 0.000 1.238 335 D CA -1.077 52.905 54.000 -0.030 0.000 0.919 335 D CB 1.113 41.905 40.800 -0.013 0.000 1.152 335 D HN 0.219 nan 8.370 nan 0.000 0.552 336 P HA 0.451 nan 4.420 nan 0.000 0.282 336 P C 0.358 177.579 177.300 -0.131 0.000 1.249 336 P CA -0.616 62.376 63.100 -0.180 0.000 0.806 336 P CB 1.190 32.605 31.700 -0.475 0.000 0.984 337 G N 1.712 110.480 108.800 -0.053 0.000 2.432 337 G HA2 0.436 4.396 3.960 0.001 0.000 0.239 337 G HA3 0.436 4.396 3.960 0.001 0.000 0.239 337 G C -0.497 174.422 174.900 0.032 0.000 1.291 337 G CA -0.444 44.674 45.100 0.031 0.000 0.863 337 G HN 0.465 nan 8.290 nan 0.000 0.560 338 L N 1.026 122.291 121.223 0.069 0.000 2.370 338 L HA 0.719 5.060 4.340 0.001 0.000 0.266 338 L C 0.545 177.482 176.870 0.112 0.000 1.002 338 L CA -1.114 53.797 54.840 0.117 0.000 0.818 338 L CB 2.074 44.199 42.059 0.110 0.000 1.325 338 L HN 0.665 nan 8.230 nan 0.000 0.418 342 G N 0.170 108.540 108.800 -0.717 0.000 2.506 342 G HA2 0.837 4.797 3.960 0.001 0.000 0.292 342 G HA3 0.837 4.797 3.960 0.001 0.000 0.292 342 G C -2.416 171.846 174.900 -1.064 0.000 1.425 342 G CA -0.219 44.286 45.100 -0.992 0.000 0.788 342 G HN 1.168 nan 8.290 nan 0.000 0.490 343 A N -0.203 122.347 122.820 -0.450 0.000 2.449 343 A HA 0.813 5.133 4.320 0.001 0.000 0.302 343 A C -0.490 177.143 177.584 0.081 0.000 1.048 343 A CA -0.568 51.362 52.037 -0.179 0.000 0.708 343 A CB 1.669 20.601 19.000 -0.114 0.000 1.274 343 A HN 1.146 nan 8.150 nan 0.000 0.410 344 Q N 1.264 121.158 119.800 0.156 0.000 2.256 344 Q HA 0.762 5.103 4.340 0.001 0.000 0.257 344 Q C -1.380 174.691 176.000 0.118 0.000 0.936 344 Q CA -0.669 55.263 55.803 0.216 0.000 0.903 344 Q CB 1.523 30.455 28.738 0.322 0.000 1.263 344 Q HN 0.419 nan 8.270 nan 0.000 0.440 345 L N 1.465 122.748 121.223 0.101 0.000 2.319 345 L HA 0.369 4.709 4.340 0.001 0.000 0.267 345 L C 0.061 176.962 176.870 0.052 0.000 1.011 345 L CA -0.842 54.031 54.840 0.054 0.000 0.818 345 L CB 1.866 43.945 42.059 0.033 0.000 1.316 345 L HN 0.633 nan 8.230 nan 0.000 0.432 346 Q N 1.245 121.065 119.800 0.032 0.000 2.312 346 Q HA 0.262 4.602 4.340 0.001 0.000 0.236 346 Q C -1.624 174.383 176.000 0.012 0.000 0.965 346 Q CA -1.558 54.260 55.803 0.025 0.000 0.894 346 Q CB 0.345 29.095 28.738 0.019 0.000 1.225 346 Q HN 0.348 nan 8.270 nan 0.000 0.478 347 P HA -0.145 nan 4.420 nan 0.000 0.215 347 P C 0.484 177.778 177.300 -0.011 0.000 1.157 347 P CA 1.402 64.498 63.100 -0.008 0.000 0.874 347 P CB 0.009 31.704 31.700 -0.009 0.000 0.790 351 Q N 1.704 121.501 119.800 -0.004 0.000 2.079 351 Q HA -0.113 4.228 4.340 0.001 0.000 0.200 351 Q C 0.650 176.653 176.000 0.004 0.000 0.974 351 Q CA 1.504 57.308 55.803 0.002 0.000 0.840 351 Q CB 0.198 28.938 28.738 0.002 0.000 0.898 351 Q HN 0.535 nan 8.270 nan 0.000 0.430 352 D N 0.599 121.000 120.400 0.001 0.000 2.144 352 D HA -0.127 4.513 4.640 0.001 0.000 0.199 352 D C 1.835 178.134 176.300 -0.001 0.000 0.984 352 D CA 1.092 55.093 54.000 0.002 0.000 0.834 352 D CB 0.038 40.838 40.800 0.000 0.000 0.955 352 D HN 0.111 nan 8.370 nan 0.000 0.465 353 K N 0.208 120.606 120.400 -0.005 0.000 2.103 353 K HA 0.001 4.321 4.320 0.001 0.000 0.204 353 K C 1.940 178.534 176.600 -0.011 0.000 1.052 353 K CA 0.945 57.227 56.287 -0.008 0.000 0.945 353 K CB 0.037 32.531 32.500 -0.010 0.000 0.722 353 K HN 0.075 nan 8.250 nan 0.000 0.443 354 A N 1.192 124.005 122.820 -0.011 0.000 1.873 354 A HA -0.124 4.196 4.320 0.001 0.000 0.215 354 A C 2.006 179.582 177.584 -0.014 0.000 1.186 354 A CA 1.153 53.180 52.037 -0.017 0.000 0.616 354 A CB -0.645 18.346 19.000 -0.015 0.000 0.823 354 A HN 0.355 nan 8.150 nan 0.000 0.442 355 L N -0.293 120.928 121.223 -0.003 0.000 2.012 355 L HA -0.154 4.186 4.340 0.001 0.000 0.210 355 L C 2.865 179.738 176.870 0.004 0.000 1.073 355 L CA 3.071 57.914 54.840 0.005 0.000 0.748 355 L CB -1.192 40.877 42.059 0.016 0.000 0.891 355 L HN 0.515 nan 8.230 nan 0.000 0.431 356 Q N -1.696 118.104 119.800 -0.000 0.000 2.119 356 Q HA -0.162 4.178 4.340 0.001 0.000 0.201 356 Q C 2.144 178.139 176.000 -0.008 0.000 0.972 356 Q CA 2.231 58.033 55.803 -0.002 0.000 0.847 356 Q CB -1.758 26.978 28.738 -0.004 0.000 0.903 356 Q HN 0.656 nan 8.270 nan 0.000 0.433 357 T N 0.838 115.384 114.554 -0.014 0.000 2.777 357 T HA -0.059 4.291 4.350 0.001 0.000 0.266 357 T C 1.969 176.651 174.700 -0.030 0.000 1.040 357 T CA 1.165 63.252 62.100 -0.022 0.000 1.141 357 T CB -0.326 68.527 68.868 -0.024 0.000 0.868 357 T HN 0.454 nan 8.240 nan 0.000 0.444 358 L N 1.599 122.804 121.223 -0.030 0.000 1.971 358 L HA -0.189 4.151 4.340 0.001 0.000 0.215 358 L C 2.850 179.700 176.870 -0.034 0.000 1.072 358 L CA 2.457 57.273 54.840 -0.041 0.000 0.758 358 L CB -1.100 40.943 42.059 -0.028 0.000 0.889 358 L HN 0.443 nan 8.230 nan 0.000 0.433 359 T N -2.698 111.861 114.554 0.008 0.000 2.746 359 T HA -0.137 4.213 4.350 0.001 0.000 0.267 359 T C 1.904 176.605 174.700 0.002 0.000 1.039 359 T CA 1.135 63.261 62.100 0.044 0.000 1.142 359 T CB -1.007 67.901 68.868 0.067 0.000 0.866 359 T HN 0.432 nan 8.240 nan 0.000 0.444 360 A N 1.823 124.635 122.820 -0.013 0.000 1.892 360 A HA -0.107 4.213 4.320 0.001 0.000 0.218 360 A C 2.671 180.224 177.584 -0.052 0.000 1.188 360 A CA 2.484 54.505 52.037 -0.026 0.000 0.631 360 A CB -1.668 17.318 19.000 -0.023 0.000 0.822 360 A HN 0.585 nan 8.150 nan 0.000 0.447 361 T N 0.494 115.010 114.554 -0.064 0.000 2.684 361 T HA -0.122 4.228 4.350 0.001 0.000 0.267 361 T C 1.833 176.449 174.700 -0.141 0.000 1.036 361 T CA 1.582 63.629 62.100 -0.088 0.000 1.148 361 T CB -0.446 68.373 68.868 -0.082 0.000 0.863 361 T HN 0.372 nan 8.240 nan 0.000 0.436 362 L N 0.561 121.672 121.223 -0.187 0.000 2.046 362 L HA -0.099 4.241 4.340 0.001 0.000 0.208 362 L C 2.432 179.172 176.870 -0.216 0.000 1.077 362 L CA 1.505 56.168 54.840 -0.296 0.000 0.747 362 L CB -0.469 41.355 42.059 -0.392 0.000 0.896 362 L HN 0.338 nan 8.230 nan 0.000 0.432 363 E N -1.059 119.069 120.200 -0.119 0.000 2.479 363 E HA -0.021 4.329 4.350 0.001 0.000 0.193 363 E C 1.170 177.720 176.600 -0.082 0.000 1.049 363 E CA 0.518 56.872 56.400 -0.076 0.000 0.870 363 E CB 0.281 29.981 29.700 0.000 0.000 0.944 363 E HN 0.348 nan 8.360 nan 0.000 0.492 364 S N 0.074 115.715 115.700 -0.098 0.000 2.562 364 S HA 0.207 4.678 4.470 0.001 0.000 0.246 364 S C 1.180 175.703 174.600 -0.128 0.000 1.056 364 S CA -0.390 57.754 58.200 -0.094 0.000 1.042 364 S CB -0.247 62.911 63.200 -0.070 0.000 0.822 364 S HN 0.138 nan 8.310 nan 0.000 0.465 365 L N 1.668 122.785 121.223 -0.177 0.000 2.465 365 L HA -0.016 4.324 4.340 0.001 0.000 0.224 365 L C 2.704 179.427 176.870 -0.244 0.000 1.145 365 L CA 1.012 55.698 54.840 -0.257 0.000 0.834 365 L CB -0.553 41.265 42.059 -0.403 0.000 0.944 365 L HN 0.624 nan 8.230 nan 0.000 0.451 366 S N -1.771 113.824 115.700 -0.175 0.000 2.423 366 S HA -0.116 4.354 4.470 0.001 0.000 0.231 366 S C 1.844 176.377 174.600 -0.112 0.000 1.014 366 S CA 1.208 59.325 58.200 -0.139 0.000 0.965 366 S CB -0.226 62.912 63.200 -0.103 0.000 0.785 366 S HN 0.368 nan 8.310 nan 0.000 0.495 367 S N 0.880 116.518 115.700 -0.103 0.000 2.548 367 S HA 0.387 4.857 4.470 0.001 0.000 0.215 367 S C 0.876 175.428 174.600 -0.081 0.000 0.976 367 S CA 0.565 58.718 58.200 -0.078 0.000 0.908 367 S CB 0.301 63.464 63.200 -0.062 0.000 0.781 367 S HN 0.844 nan 8.310 nan 0.000 0.519 368 K N 1.898 122.231 120.400 -0.112 0.000 3.207 368 K HA 0.538 4.858 4.320 0.001 0.000 0.166 368 K C -3.321 173.187 176.600 -0.153 0.000 1.079 368 K CA -1.716 54.510 56.287 -0.102 0.000 0.818 368 K CB -0.411 32.042 32.500 -0.078 0.000 0.967 368 K HN 0.075 nan 8.250 nan 0.000 0.594 369 P HA 0.277 nan 4.420 nan 0.000 0.270 369 P C -0.110 177.119 177.300 -0.118 0.000 1.223 369 P CA -0.520 62.439 63.100 -0.235 0.000 0.785 369 P CB 0.158 31.770 31.700 -0.147 0.000 0.923 370 F N 0.068 119.988 119.950 -0.051 0.000 2.629 370 F HA 0.067 4.594 4.527 0.000 0.000 0.369 370 F C 1.547 177.320 175.800 -0.045 0.000 1.125 370 F CA 0.020 57.989 58.000 -0.052 0.000 1.330 370 F CB -0.708 38.262 39.000 -0.050 0.000 1.071 370 F HN 0.189 nan 8.300 nan 0.000 0.595 371 S N 1.666 117.465 115.700 0.165 0.000 2.617 371 S HA 0.292 4.763 4.470 0.001 0.000 0.283 371 S C 0.791 175.415 174.600 0.041 0.000 1.189 371 S CA -0.786 57.456 58.200 0.070 0.000 1.036 371 S CB 1.730 64.950 63.200 0.033 0.000 1.014 371 S HN 0.574 nan 8.310 nan 0.000 0.522 372 Q N 1.017 120.829 119.800 0.020 0.000 2.112 372 Q HA -0.219 4.122 4.340 0.001 0.000 0.206 372 Q C 1.931 177.922 176.000 -0.016 0.000 0.987 372 Q CA 2.466 58.269 55.803 -0.000 0.000 0.858 372 Q CB -0.533 28.204 28.738 -0.002 0.000 0.905 372 Q HN 0.952 nan 8.270 nan 0.000 0.420 373 E N -0.188 120.004 120.200 -0.014 0.000 2.070 373 E HA -0.278 4.073 4.350 0.001 0.000 0.197 373 E C 1.739 178.315 176.600 -0.040 0.000 1.004 373 E CA 1.608 57.995 56.400 -0.022 0.000 0.805 373 E CB -0.105 29.585 29.700 -0.017 0.000 0.744 373 E HN 0.567 nan 8.360 nan 0.000 0.451 374 E N 0.193 120.364 120.200 -0.049 0.000 2.058 374 E HA -0.223 4.128 4.350 0.001 0.000 0.194 374 E C 2.183 178.699 176.600 -0.140 0.000 0.997 374 E CA 1.147 57.489 56.400 -0.096 0.000 0.801 374 E CB -0.204 29.433 29.700 -0.106 0.000 0.746 374 E HN 0.234 nan 8.360 nan 0.000 0.450 375 L N 1.493 122.639 121.223 -0.127 0.000 2.083 375 L HA -0.181 4.159 4.340 0.001 0.000 0.209 375 L C 2.047 178.861 176.870 -0.092 0.000 1.083 375 L CA 1.864 56.622 54.840 -0.137 0.000 0.752 375 L CB -0.343 41.662 42.059 -0.090 0.000 0.899 375 L HN -0.051 nan 8.230 nan 0.000 0.433 376 E N -0.095 120.068 120.200 -0.062 0.000 2.047 376 E HA -0.224 4.126 4.350 0.001 0.000 0.191 376 E C 2.434 179.015 176.600 -0.032 0.000 0.987 376 E CA 1.409 57.785 56.400 -0.041 0.000 0.799 376 E CB -0.274 29.408 29.700 -0.029 0.000 0.752 376 E HN 0.487 nan 8.360 nan 0.000 0.449 377 R N -0.119 120.359 120.500 -0.038 0.000 2.091 377 R HA -0.140 4.201 4.340 0.001 0.000 0.238 377 R C 2.016 178.306 176.300 -0.018 0.000 1.136 377 R CA 1.755 57.839 56.100 -0.027 0.000 0.959 377 R CB -0.331 29.946 30.300 -0.038 0.000 0.856 377 R HN 0.182 nan 8.270 nan 0.000 0.437 378 A N 0.758 123.552 122.820 -0.044 0.000 2.016 378 A HA -0.047 4.273 4.320 0.001 0.000 0.217 378 A C 2.189 179.790 177.584 0.030 0.000 1.162 378 A CA 0.798 52.819 52.037 -0.026 0.000 0.662 378 A CB -0.453 18.488 19.000 -0.099 0.000 0.812 378 A HN 0.378 nan 8.150 nan 0.000 0.450 379 R N -0.242 120.257 120.500 -0.003 0.000 2.075 379 R HA -0.101 4.239 4.340 0.001 0.000 0.232 379 R C 2.426 178.780 176.300 0.090 0.000 1.126 379 R CA 1.721 57.831 56.100 0.017 0.000 0.963 379 R CB -0.311 29.962 30.300 -0.045 0.000 0.858 379 R HN 0.492 nan 8.270 nan 0.000 0.435 380 S N 0.666 116.401 115.700 0.059 0.000 2.356 380 S HA -0.192 4.278 4.470 0.001 0.000 0.223 380 S C 1.927 176.589 174.600 0.103 0.000 1.032 380 S CA 1.775 60.018 58.200 0.072 0.000 1.005 380 S CB -0.170 63.054 63.200 0.040 0.000 0.867 380 S HN 0.420 nan 8.310 nan 0.000 0.449 381 K N -0.519 119.936 120.400 0.092 0.000 2.044 381 K HA -0.206 4.115 4.320 0.001 0.000 0.210 381 K C 1.938 178.624 176.600 0.143 0.000 1.049 381 K CA 1.934 58.277 56.287 0.094 0.000 0.927 381 K CB -0.603 31.938 32.500 0.069 0.000 0.713 381 K HN 0.600 nan 8.250 nan 0.000 0.443 382 W N 0.996 122.307 121.300 0.018 0.000 2.354 382 W HA -0.149 4.511 4.660 0.001 0.000 0.315 382 W C 1.620 178.192 176.519 0.087 0.000 1.206 382 W CA 1.585 58.956 57.345 0.044 0.000 1.290 382 W CB -0.118 29.346 29.460 0.006 0.000 1.152 382 W HN 0.055 nan 8.180 nan 0.000 0.489 383 L N -0.607 120.892 121.223 0.460 0.000 2.156 383 L HA -0.185 4.156 4.340 0.001 0.000 0.208 383 L C 2.386 179.412 176.870 0.260 0.000 1.095 383 L CA 1.466 56.533 54.840 0.378 0.000 0.770 383 L CB -1.221 40.970 42.059 0.220 0.000 0.914 383 L HN -0.092 nan 8.230 nan 0.000 0.439 384 T N 0.076 114.733 114.554 0.172 0.000 2.674 384 T HA -0.200 4.150 4.350 0.001 0.000 0.265 384 T C 2.040 176.793 174.700 0.088 0.000 1.039 384 T CA 1.522 63.694 62.100 0.120 0.000 1.150 384 T CB -0.228 68.688 68.868 0.081 0.000 0.864 384 T HN 0.449 nan 8.240 nan 0.000 0.427 385 A N 0.136 122.973 122.820 0.028 0.000 1.902 385 A HA -0.109 4.211 4.320 0.001 0.000 0.217 385 A C 2.068 179.623 177.584 -0.048 0.000 1.181 385 A CA 1.545 53.554 52.037 -0.047 0.000 0.623 385 A CB -1.180 17.740 19.000 -0.134 0.000 0.818 385 A HN 0.723 nan 8.150 nan 0.000 0.443 386 W N 0.579 121.731 121.300 -0.247 0.000 2.335 386 W HA -0.218 4.442 4.660 0.001 0.000 0.311 386 W C 2.327 178.856 176.519 0.016 0.000 1.213 386 W CA 1.943 59.170 57.345 -0.196 0.000 1.274 386 W CB 0.014 29.307 29.460 -0.279 0.000 1.148 386 W HN 0.303 nan 8.180 nan 0.000 0.498 387 Q N 0.196 120.222 119.800 0.377 0.000 2.096 387 Q HA -0.263 4.077 4.340 0.001 0.000 0.204 387 Q C 2.071 178.129 176.000 0.097 0.000 0.982 387 Q CA 1.975 57.952 55.803 0.289 0.000 0.850 387 Q CB -0.931 27.979 28.738 0.287 0.000 0.901 387 Q HN 0.557 nan 8.270 nan 0.000 0.422 388 Q N -0.606 119.220 119.800 0.042 0.000 2.124 388 Q HA -0.104 4.236 4.340 0.001 0.000 0.202 388 Q C 1.988 177.945 176.000 -0.071 0.000 0.977 388 Q CA 1.707 57.503 55.803 -0.010 0.000 0.850 388 Q CB 0.100 28.831 28.738 -0.012 0.000 0.901 388 Q HN 0.379 nan 8.270 nan 0.000 0.429 389 T N -0.307 114.169 114.554 -0.130 0.000 2.737 389 T HA -0.187 4.163 4.350 0.001 0.000 0.265 389 T C 1.358 175.940 174.700 -0.196 0.000 1.038 389 T CA 1.197 63.187 62.100 -0.182 0.000 1.144 389 T CB -0.468 68.261 68.868 -0.233 0.000 0.866 389 T HN 0.357 nan 8.240 nan 0.000 0.434 390 Y N 2.044 122.091 120.300 -0.421 0.000 2.333 390 Y HA 0.058 4.608 4.550 0.001 0.000 0.290 390 Y C 2.377 178.180 175.900 -0.162 0.000 1.144 390 Y CA 0.445 58.315 58.100 -0.385 0.000 1.228 390 Y CB -0.550 37.486 38.460 -0.707 0.000 0.985 390 Y HN 0.190 nan 8.280 nan 0.000 0.542 391 A N -0.998 121.726 122.820 -0.161 0.000 2.119 391 A HA -0.036 4.285 4.320 0.001 0.000 0.216 391 A C 0.502 177.983 177.584 -0.171 0.000 1.152 391 A CA 0.928 52.868 52.037 -0.161 0.000 0.708 391 A CB -0.271 18.700 19.000 -0.048 0.000 0.805 391 A HN 0.350 nan 8.150 nan 0.000 0.460 392 D N -1.194 119.103 120.400 -0.171 0.000 2.414 392 D HA 0.372 5.013 4.640 0.001 0.000 0.232 392 D C -2.051 174.146 176.300 -0.172 0.000 1.070 392 D CA -2.155 51.758 54.000 -0.145 0.000 0.839 392 D CB 1.645 42.375 40.800 -0.117 0.000 1.079 392 D HN -0.108 nan 8.370 nan 0.000 0.521 393 P HA -0.175 nan 4.420 nan 0.000 0.217 393 P C 1.104 178.320 177.300 -0.140 0.000 1.151 393 P CA 1.080 64.091 63.100 -0.149 0.000 0.849 393 P CB 0.479 32.111 31.700 -0.114 0.000 0.787 394 E N -0.068 120.060 120.200 -0.120 0.000 2.047 394 E HA -0.201 4.149 4.350 0.001 0.000 0.191 394 E C 1.792 178.313 176.600 -0.132 0.000 0.987 394 E CA 1.255 57.589 56.400 -0.110 0.000 0.799 394 E CB -0.130 29.518 29.700 -0.088 0.000 0.752 394 E HN 0.165 nan 8.360 nan 0.000 0.449 395 K N 0.033 120.346 120.400 -0.145 0.000 2.057 395 K HA -0.114 4.206 4.320 0.001 0.000 0.206 395 K C 2.198 178.648 176.600 -0.251 0.000 1.050 395 K CA 1.380 57.566 56.287 -0.169 0.000 0.935 395 K CB -0.121 32.286 32.500 -0.154 0.000 0.715 395 K HN 0.031 nan 8.250 nan 0.000 0.439 396 V N 1.410 121.150 119.914 -0.290 0.000 2.231 396 V HA -0.276 3.845 4.120 0.001 0.000 0.250 396 V C 2.474 178.337 176.094 -0.386 0.000 1.058 396 V CA 2.303 64.346 62.300 -0.427 0.000 1.022 396 V CB -1.423 30.211 31.823 -0.315 0.000 0.640 396 V HN 0.538 nan 8.190 nan 0.000 0.445 397 G N -0.346 108.311 108.800 -0.238 0.000 2.513 397 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 397 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 397 G C 1.661 176.458 174.900 -0.171 0.000 1.160 397 G CA 1.465 46.459 45.100 -0.177 0.000 0.767 397 G HN 0.391 nan 8.290 nan 0.000 0.571 398 V N 1.428 121.240 119.914 -0.169 0.000 2.307 398 V HA -0.092 4.028 4.120 0.001 0.000 0.245 398 V C 3.345 179.347 176.094 -0.153 0.000 1.045 398 V CA 2.046 64.266 62.300 -0.133 0.000 1.024 398 V CB -0.913 30.845 31.823 -0.108 0.000 0.651 398 V HN 0.507 nan 8.190 nan 0.000 0.449 399 A N -0.204 122.470 122.820 -0.244 0.000 1.892 399 A HA -0.215 4.105 4.320 0.001 0.000 0.218 399 A C 2.219 179.644 177.584 -0.264 0.000 1.188 399 A CA 2.060 53.930 52.037 -0.279 0.000 0.631 399 A CB -0.630 18.076 19.000 -0.491 0.000 0.822 399 A HN 0.507 nan 8.150 nan 0.000 0.447 400 L N -0.746 120.257 121.223 -0.366 0.000 2.046 400 L HA -0.170 4.170 4.340 0.001 0.000 0.208 400 L C 2.944 179.808 176.870 -0.010 0.000 1.077 400 L CA 1.528 56.285 54.840 -0.138 0.000 0.747 400 L CB -0.484 41.504 42.059 -0.117 0.000 0.896 400 L HN 0.532 nan 8.230 nan 0.000 0.432 401 S N -0.160 115.508 115.700 -0.053 0.000 2.370 401 S HA -0.223 4.247 4.470 0.001 0.000 0.226 401 S C 1.828 176.433 174.600 0.008 0.000 1.033 401 S CA 1.626 59.816 58.200 -0.016 0.000 1.011 401 S CB -0.111 63.066 63.200 -0.039 0.000 0.852 401 S HN 0.457 nan 8.310 nan 0.000 0.457 402 E N 0.632 120.829 120.200 -0.004 0.000 2.106 402 E HA -0.014 4.337 4.350 0.001 0.000 0.192 402 E C 2.422 179.049 176.600 0.044 0.000 0.984 402 E CA 0.856 57.266 56.400 0.017 0.000 0.806 402 E CB -0.313 29.396 29.700 0.015 0.000 0.750 402 E HN 0.639 nan 8.360 nan 0.000 0.458 403 A N 1.342 124.208 122.820 0.077 0.000 1.883 403 A HA -0.198 4.122 4.320 0.001 0.000 0.217 403 A C 2.181 179.826 177.584 0.103 0.000 1.186 403 A CA 1.231 53.336 52.037 0.114 0.000 0.624 403 A CB -0.629 18.500 19.000 0.216 0.000 0.822 403 A HN 0.142 nan 8.150 nan 0.000 0.444 404 I N -0.251 120.397 120.570 0.130 0.000 2.226 404 I HA -0.250 3.920 4.170 0.001 0.000 0.245 404 I C 2.873 179.031 176.117 0.070 0.000 1.100 404 I CA 1.061 62.438 61.300 0.128 0.000 1.374 404 I CB -0.332 37.751 38.000 0.138 0.000 1.057 404 I HN 0.337 nan 8.210 nan 0.000 0.413 405 A N -0.010 122.838 122.820 0.047 0.000 2.067 405 A HA -0.135 4.185 4.320 0.001 0.000 0.219 405 A C 2.392 179.984 177.584 0.014 0.000 1.158 405 A CA 1.866 53.919 52.037 0.026 0.000 0.661 405 A CB -0.473 18.537 19.000 0.017 0.000 0.801 405 A HN 0.414 nan 8.150 nan 0.000 0.452 406 S N -2.093 113.611 115.700 0.007 0.000 2.478 406 S HA 0.347 4.817 4.470 0.001 0.000 0.222 406 S C 1.406 175.988 174.600 -0.031 0.000 1.008 406 S CA 0.867 59.050 58.200 -0.028 0.000 0.928 406 S CB 0.389 63.548 63.200 -0.068 0.000 0.781 406 S HN 1.253 nan 8.310 nan 0.000 0.518 407 G N 0.485 109.282 108.800 -0.004 0.000 3.254 407 G HA2 0.033 3.993 3.960 0.001 0.000 0.219 407 G HA3 0.033 3.993 3.960 0.001 0.000 0.219 407 G C -0.776 174.128 174.900 0.007 0.000 0.964 407 G CA 0.031 45.129 45.100 -0.002 0.000 0.823 407 G HN 0.358 nan 8.290 nan 0.000 0.579 408 D N -0.526 119.884 120.400 0.017 0.000 2.414 408 D HA 0.130 4.770 4.640 0.001 0.000 0.187 408 D C 1.226 177.541 176.300 0.025 0.000 1.255 408 D CA -0.201 53.789 54.000 -0.017 0.000 0.825 408 D CB -0.312 40.423 40.800 -0.107 0.000 1.912 408 D HN 0.184 nan 8.370 nan 0.000 0.530 409 W N 4.575 125.935 121.300 0.100 0.000 2.350 409 W HA -0.129 4.531 4.660 0.000 0.000 0.289 409 W C 0.912 177.583 176.519 0.253 0.000 1.215 409 W CA 0.503 57.938 57.345 0.150 0.000 1.236 409 W CB -0.646 28.899 29.460 0.141 0.000 1.130 409 W HN 0.325 nan 8.180 nan 0.000 0.541 410 R N 1.026 121.156 120.500 -0.617 0.000 2.152 410 R HA -0.063 4.277 4.340 0.001 0.000 0.232 410 R C 2.453 178.743 176.300 -0.017 0.000 1.117 410 R CA 1.536 57.309 56.100 -0.546 0.000 0.981 410 R CB -0.780 28.977 30.300 -0.904 0.000 0.870 410 R HN 0.239 nan 8.270 nan 0.000 0.451 411 L N 0.222 121.437 121.223 -0.014 0.000 2.197 411 L HA -0.241 4.099 4.340 0.001 0.000 0.215 411 L C 2.261 179.239 176.870 0.181 0.000 1.095 411 L CA 1.141 56.012 54.840 0.052 0.000 0.764 411 L CB -0.470 41.591 42.059 0.004 0.000 0.897 411 L HN 0.177 nan 8.230 nan 0.000 0.436 412 F N 0.435 120.464 119.950 0.132 0.000 2.102 412 F HA -0.233 4.295 4.527 0.001 0.000 0.298 412 F C 2.002 177.904 175.800 0.170 0.000 1.105 412 F CA 1.523 59.597 58.000 0.123 0.000 1.239 412 F CB -0.401 38.583 39.000 -0.027 0.000 0.991 412 F HN -0.103 nan 8.300 nan 0.000 0.474 413 F N -0.407 119.598 119.950 0.093 0.000 2.293 413 F HA -0.038 4.490 4.527 0.001 0.000 0.297 413 F C 2.070 177.760 175.800 -0.184 0.000 1.089 413 F CA 0.668 58.605 58.000 -0.105 0.000 1.377 413 F CB -0.912 38.123 39.000 0.058 0.000 1.051 413 F HN 0.074 nan 8.300 nan 0.000 0.511 414 L N 0.255 121.526 121.223 0.080 0.000 2.156 414 L HA -0.099 4.242 4.340 0.001 0.000 0.208 414 L C 2.068 178.882 176.870 -0.094 0.000 1.095 414 L CA 1.716 56.540 54.840 -0.027 0.000 0.770 414 L CB -0.971 41.066 42.059 -0.036 0.000 0.914 414 L HN 0.141 nan 8.230 nan 0.000 0.439 415 Q N -0.808 118.962 119.800 -0.050 0.000 2.119 415 Q HA -0.191 4.149 4.340 0.001 0.000 0.201 415 Q C 2.279 178.056 176.000 -0.371 0.000 0.972 415 Q CA 1.301 57.047 55.803 -0.096 0.000 0.847 415 Q CB -0.274 28.555 28.738 0.151 0.000 0.903 415 Q HN 0.441 nan 8.270 nan 0.000 0.433 416 R N 1.033 121.328 120.500 -0.342 0.000 2.094 416 R HA -0.211 4.129 4.340 0.001 0.000 0.239 416 R C 1.265 177.272 176.300 -0.487 0.000 1.137 416 R CA 1.993 57.742 56.100 -0.584 0.000 0.943 416 R CB -0.210 29.363 30.300 -1.212 0.000 0.850 416 R HN 0.271 nan 8.270 nan 0.000 0.433 417 D N 0.063 120.248 120.400 -0.358 0.000 2.104 417 D HA -0.162 4.479 4.640 0.001 0.000 0.194 417 D C 2.176 178.330 176.300 -0.243 0.000 0.994 417 D CA 1.365 55.211 54.000 -0.256 0.000 0.830 417 D CB -0.202 40.495 40.800 -0.173 0.000 0.959 417 D HN 0.274 nan 8.370 nan 0.000 0.452 418 R N 0.270 120.620 120.500 -0.250 0.000 2.083 418 R HA -0.081 4.260 4.340 0.001 0.000 0.237 418 R C 2.492 178.607 176.300 -0.308 0.000 1.137 418 R CA 0.674 56.634 56.100 -0.234 0.000 0.951 418 R CB -0.565 29.618 30.300 -0.194 0.000 0.851 418 R HN 0.054 nan 8.270 nan 0.000 0.434 419 V N 0.935 120.556 119.914 -0.488 0.000 2.332 419 V HA -0.287 3.833 4.120 0.001 0.000 0.248 419 V C 2.281 178.173 176.094 -0.337 0.000 1.055 419 V CA 1.856 63.819 62.300 -0.562 0.000 1.038 419 V CB -0.465 30.730 31.823 -1.046 0.000 0.651 419 V HN 0.290 nan 8.190 nan 0.000 0.450 420 R N 0.114 120.437 120.500 -0.296 0.000 2.105 420 R HA -0.151 4.189 4.340 0.001 0.000 0.239 420 R C 2.236 178.444 176.300 -0.153 0.000 1.135 420 R CA 1.826 57.809 56.100 -0.195 0.000 0.967 420 R CB -0.341 29.845 30.300 -0.190 0.000 0.861 420 R HN 0.697 nan 8.270 nan 0.000 0.442 421 E N 0.439 120.544 120.200 -0.159 0.000 2.474 421 E HA 0.331 4.681 4.350 0.001 0.000 0.195 421 E C 0.294 176.829 176.600 -0.110 0.000 1.039 421 E CA 0.372 56.701 56.400 -0.118 0.000 0.881 421 E CB 0.288 29.924 29.700 -0.107 0.000 0.970 421 E HN 0.462 nan 8.360 nan 0.000 0.486 422 A N 0.748 123.486 122.820 -0.136 0.000 2.524 422 A HA 0.544 4.864 4.320 0.001 0.000 0.250 422 A C 0.777 178.312 177.584 -0.082 0.000 1.078 422 A CA 0.496 52.462 52.037 -0.119 0.000 0.761 422 A CB -0.416 18.489 19.000 -0.160 0.000 1.012 422 A HN 0.699 nan 8.150 nan 0.000 0.500 423 K N 2.080 122.446 120.400 -0.056 0.000 2.110 423 K HA 0.552 4.872 4.320 0.001 0.000 0.263 423 K C 0.777 177.368 176.600 -0.015 0.000 0.975 423 K CA -0.075 56.191 56.287 -0.034 0.000 0.895 423 K CB 0.560 33.045 32.500 -0.026 0.000 1.060 423 K HN 1.047 nan 8.250 nan 0.000 0.448 424 L N 1.155 122.377 121.223 -0.001 0.000 2.021 424 L HA -0.221 4.120 4.340 0.001 0.000 0.215 424 L C 1.800 178.704 176.870 0.057 0.000 1.074 424 L CA 2.625 57.486 54.840 0.036 0.000 0.760 424 L CB -0.459 41.622 42.059 0.036 0.000 0.889 424 L HN 0.955 nan 8.230 nan 0.000 0.433 425 D N -0.803 119.613 120.400 0.027 0.000 2.149 425 D HA -0.190 4.450 4.640 0.001 0.000 0.198 425 D C 1.729 178.044 176.300 0.026 0.000 0.990 425 D CA 1.437 55.449 54.000 0.020 0.000 0.839 425 D CB -0.025 40.777 40.800 0.003 0.000 0.948 425 D HN 0.500 nan 8.370 nan 0.000 0.460 426 D N -0.370 120.042 120.400 0.020 0.000 2.103 426 D HA -0.091 4.549 4.640 0.001 0.000 0.199 426 D C 2.319 178.648 176.300 0.047 0.000 0.978 426 D CA 0.517 54.529 54.000 0.021 0.000 0.829 426 D CB -0.421 40.378 40.800 -0.002 0.000 0.981 426 D HN 0.126 nan 8.370 nan 0.000 0.464 427 V N 1.210 121.159 119.914 0.059 0.000 2.255 427 V HA -0.295 3.825 4.120 0.001 0.000 0.247 427 V C 2.639 178.879 176.094 0.245 0.000 1.051 427 V CA 1.775 64.147 62.300 0.120 0.000 1.018 427 V CB -0.683 31.187 31.823 0.078 0.000 0.641 427 V HN 0.099 nan 8.190 nan 0.000 0.445 428 Q N 0.466 120.399 119.800 0.223 0.000 2.062 428 Q HA -0.290 4.050 4.340 0.001 0.000 0.209 428 Q C 2.256 178.252 176.000 -0.006 0.000 0.996 428 Q CA 2.465 58.289 55.803 0.035 0.000 0.859 428 Q CB -0.386 28.333 28.738 -0.032 0.000 0.920 428 Q HN 0.501 nan 8.270 nan 0.000 0.415 429 R N -0.809 119.708 120.500 0.027 0.000 2.075 429 R HA 0.015 4.355 4.340 0.001 0.000 0.232 429 R C 2.103 178.443 176.300 0.068 0.000 1.126 429 R CA 1.481 57.595 56.100 0.023 0.000 0.963 429 R CB -0.617 29.699 30.300 0.028 0.000 0.858 429 R HN 0.386 nan 8.270 nan 0.000 0.435 430 A N -0.011 122.877 122.820 0.115 0.000 1.930 430 A HA -0.016 4.304 4.320 0.001 0.000 0.217 430 A C 2.265 179.988 177.584 0.232 0.000 1.175 430 A CA 1.533 53.694 52.037 0.207 0.000 0.627 430 A CB -0.834 18.247 19.000 0.136 0.000 0.815 430 A HN 0.442 nan 8.150 nan 0.000 0.443 431 A N -0.458 122.451 122.820 0.148 0.000 1.845 431 A HA -0.023 4.298 4.320 0.001 0.000 0.215 431 A C 2.209 179.813 177.584 0.034 0.000 1.195 431 A CA 1.777 53.880 52.037 0.109 0.000 0.616 431 A CB -1.153 17.931 19.000 0.141 0.000 0.832 431 A HN 0.398 nan 8.150 nan 0.000 0.443 432 V N -0.018 119.878 119.914 -0.030 0.000 2.324 432 V HA -0.315 3.805 4.120 0.001 0.000 0.250 432 V C 3.032 179.102 176.094 -0.040 0.000 1.060 432 V CA 2.185 64.445 62.300 -0.068 0.000 1.042 432 V CB -1.154 30.612 31.823 -0.096 0.000 0.650 432 V HN 0.641 nan 8.190 nan 0.000 0.450 433 A N -1.816 120.996 122.820 -0.014 0.000 1.969 433 A HA -0.169 4.151 4.320 0.001 0.000 0.218 433 A C 1.948 179.381 177.584 -0.251 0.000 1.169 433 A CA 1.754 53.713 52.037 -0.130 0.000 0.635 433 A CB -0.469 18.436 19.000 -0.157 0.000 0.810 433 A HN 0.627 nan 8.150 nan 0.000 0.445 434 Y N -1.218 119.098 120.300 0.026 0.000 2.507 434 Y HA 0.347 4.898 4.550 0.000 0.000 0.263 434 Y C 0.738 176.680 175.900 0.071 0.000 1.093 434 Y CA -0.015 58.127 58.100 0.070 0.000 1.285 434 Y CB 0.365 38.875 38.460 0.083 0.000 1.115 434 Y HN 0.028 nan 8.280 nan 0.000 0.533 435 L N 2.508 123.768 121.223 0.061 0.000 2.536 435 L HA 0.290 4.630 4.340 0.001 0.000 0.242 435 L C -0.548 176.334 176.870 0.020 0.000 1.280 435 L CA -0.508 54.233 54.840 -0.166 0.000 1.221 435 L CB -0.574 41.269 42.059 -0.360 0.000 1.449 435 L HN -0.076 nan 8.230 nan 0.000 0.405 436 V N -2.239 117.785 119.914 0.183 0.000 3.040 436 V HA 0.462 4.582 4.120 0.001 0.000 0.312 436 V C 1.015 177.213 176.094 0.174 0.000 1.115 436 V CA -1.045 61.331 62.300 0.127 0.000 0.998 436 V CB 2.217 34.061 31.823 0.034 0.000 1.042 436 V HN 0.460 nan 8.190 nan 0.000 0.433 437 R N 1.340 121.895 120.500 0.091 0.000 2.120 437 R HA -0.109 4.231 4.340 0.001 0.000 0.234 437 R C 2.023 178.327 176.300 0.007 0.000 1.123 437 R CA 2.127 58.257 56.100 0.049 0.000 0.975 437 R CB -0.288 30.025 30.300 0.021 0.000 0.866 437 R HN 1.043 nan 8.270 nan 0.000 0.446 438 S N -0.557 115.146 115.700 0.006 0.000 2.515 438 S HA -0.064 4.406 4.470 0.001 0.000 0.231 438 S C 1.277 175.854 174.600 -0.038 0.000 0.987 438 S CA 1.055 59.243 58.200 -0.021 0.000 0.936 438 S CB -0.012 63.175 63.200 -0.021 0.000 0.766 438 S HN 0.374 nan 8.310 nan 0.000 0.528 439 N N 1.622 120.322 118.700 -0.001 0.000 2.187 439 N HA 0.181 4.922 4.740 0.001 0.000 0.212 439 N C -0.177 175.268 175.510 -0.109 0.000 1.152 439 N CA -0.450 52.597 53.050 -0.006 0.000 0.872 439 N CB 0.452 39.039 38.487 0.167 0.000 1.025 439 N HN 0.725 nan 8.380 nan 0.000 0.514 440 R N -1.335 119.034 120.500 -0.218 0.000 2.803 440 R HA 0.653 4.993 4.340 0.001 0.000 0.276 440 R C -0.812 175.312 176.300 -0.293 0.000 0.978 440 R CA -0.736 55.059 56.100 -0.509 0.000 0.939 440 R CB 1.289 31.091 30.300 -0.830 0.000 1.179 440 R HN -0.095 nan 8.270 nan 0.000 0.472 441 T N -0.028 114.361 114.554 -0.275 0.000 2.893 441 T HA 0.393 4.743 4.350 0.001 0.000 0.291 441 T C -0.919 173.723 174.700 -0.097 0.000 1.028 441 T CA -0.651 61.373 62.100 -0.126 0.000 0.995 441 T CB 1.606 70.443 68.868 -0.053 0.000 1.051 441 T HN 0.730 nan 8.240 nan 0.000 0.470 442 E N 0.792 120.967 120.200 -0.042 0.000 2.232 442 E HA 0.730 5.080 4.350 0.001 0.000 0.264 442 E C -0.333 176.283 176.600 0.028 0.000 0.973 442 E CA -0.924 55.472 56.400 -0.005 0.000 0.849 442 E CB 1.826 31.524 29.700 -0.003 0.000 1.198 442 E HN 0.937 nan 8.360 nan 0.000 0.407 443 G N 0.849 109.681 108.800 0.053 0.000 2.703 443 G HA2 0.551 4.511 3.960 0.001 0.000 0.294 443 G HA3 0.551 4.511 3.960 0.001 0.000 0.294 443 G C -1.495 173.461 174.900 0.094 0.000 1.451 443 G CA -0.776 44.369 45.100 0.075 0.000 0.869 443 G HN 0.358 nan 8.290 nan 0.000 0.516 444 R N -0.395 120.169 120.500 0.106 0.000 2.744 444 R HA 0.502 4.842 4.340 0.001 0.000 0.279 444 R C -1.840 174.578 176.300 0.196 0.000 0.977 444 R CA -0.952 55.222 56.100 0.123 0.000 0.906 444 R CB 2.710 33.054 30.300 0.073 0.000 1.197 444 R HN 0.531 nan 8.270 nan 0.000 0.463 445 Y N 3.196 123.535 120.300 0.065 0.000 2.345 445 Y HA 0.499 5.050 4.550 0.001 0.000 0.331 445 Y C -1.144 174.787 175.900 0.051 0.000 0.959 445 Y CA -1.374 56.762 58.100 0.059 0.000 1.204 445 Y CB 0.823 39.327 38.460 0.072 0.000 1.135 445 Y HN 0.524 nan 8.280 nan 0.000 0.477 446 I N 9.551 129.898 120.570 -0.372 0.000 2.371 446 I HA 0.355 4.525 4.170 0.001 0.000 0.282 446 I C -2.131 173.653 176.117 -0.554 0.000 1.031 446 I CA -1.911 59.161 61.300 -0.380 0.000 1.180 446 I CB 0.856 38.769 38.000 -0.145 0.000 1.336 446 I HN 0.530 nan 8.210 nan 0.000 0.467 447 P HA 0.092 nan 4.420 nan 0.000 0.267 447 P C 0.234 177.429 177.300 -0.174 0.000 1.201 447 P CA -0.054 62.755 63.100 -0.485 0.000 0.775 447 P CB 0.443 31.967 31.700 -0.293 0.000 0.854 448 T N 0.251 114.773 114.554 -0.052 0.000 3.414 448 T HA 0.490 4.840 4.350 0.001 0.000 0.304 448 T C 0.610 175.306 174.700 -0.007 0.000 1.241 448 T CA -0.328 61.765 62.100 -0.012 0.000 1.076 448 T CB -0.949 67.934 68.868 0.026 0.000 1.134 448 T HN 0.513 nan 8.240 nan 0.000 0.759 449 E N 0.000 120.187 120.200 -0.022 0.000 2.725 449 E HA 0.000 4.350 4.350 0.001 0.000 0.291 449 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 449 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 449 E HN 0.000 nan 8.360 nan 0.000 0.440